ACCESSION: MSBNK-Athens_Univ-AU201902
RECORD_TITLE: N-(2,4-Dimethylphenyl)-N-methylimidoformamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2019

CH$NAME: N-(2,4-Dimethylphenyl)-N-methylimidoformamide
CH$NAME: SCHEMBL11046767
CH$NAME: N-(2,4-dimethylphenyl)-N-methylmethanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.1156984
CH$SMILES: Cc1ccc(c(c1)C)N(C)C=N
CH$IUPAC: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12(3)7-11/h4-7,11H,1-3H3
CH$LINK: CAS -
CH$LINK: PUBCHEM CID:20470070
CH$LINK: INCHIKEY UBLNTZNUSGCINZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15060641
CH$LINK: COMPTOX DTXSID70891442

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 163.1222
MS$FOCUSED_ION: PRECURSOR_M/Z 163.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-03k9-0900000000-8a88be2134cc82b0c6e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0567 C8H7N+ 1 117.0573 -5.17
  121.0868 C8H11N+ 1 121.0886 -14.49
  122.0959 C8H12N+ 1 122.0964 -3.95
  130.064 C9H8N+ 1 130.0651 -8.31
  131.0721 C9H9N+ 1 131.073 -6.82
  132.0801 C9H10N+ 1 132.0808 -5.37
  136.1116 C9H14N+ 1 136.1121 -3.18
  163.1221 C10H15N2+ 1 163.123 -5.11
  164.1253 C9[13]CH15N2+ 1 164.126 -4.27
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  117.0567 59792 160
  121.0868 2848 7
  122.0959 189640 507
  130.064 3280 8
  131.0721 3740 10
  132.0801 175668 470
  136.1116 3052 8
  163.1221 373044 999
  164.1253 25940 69
//